3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine

• ChemBase编号: 644159
• 分子式: C21H19F4N3
• 平均质量: 389.3892728
• 单一同位素质量: 389.1515105
• SMILES: c1(c(C2CN(Cc3c(c(ccc3F)F)F)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H19F4N3/c22-15-5-1-3-13(9-15)16-10-26-27-21(16)14-4-2-8-28(11-14)12-17-18(23)6-7-19(24)20(17)25/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,26,27)
• InChIKey: HDEBCFACFHJUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• 别名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2,3,6-trifluorobenzyl)piperidine

理论计算性质

JChem

• 极化性: 38.11794 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.291171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7683349
• LogD (pH = 7.4): 4.3262243
• Log P: 4.591653
• 摩尔折射率: 100.9312 cm^3

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.02